Datasets:
colabfit
/
InP_JPCA2020

Dataset card Data Studio Files
xet
Community
property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
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2025-04-16T19:57:32
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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2025-04-16T17:59:02
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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2025-04-16T18:55:10
DS_03ph25s4yepy_0
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DFT-LDA
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2025-04-16T16:46:19
DS_03ph25s4yepy_0
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DFT-LDA
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2025-04-16T21:37:22
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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In32P33
In32P33
A33B32
[ "In", "P" ]
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65
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null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_1001236916723556574589989
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2025-04-16T17:11:48
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-312.394799
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[ true, true, true ]
In32P33
In32P33
A33B32
[ "In", "P" ]
[ 0.49230769230769234, 0.5076923076923077 ]
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65
2
3
[ 1, 1, 1 ]
[ "s_iP/iP_0_TipC3vm_tiC_sc3k2cl_d0lda6" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1001674754073764247928144
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2025-04-16T19:07:32
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.435454
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_2071" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_1001685857374180473762403
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2025-04-16T21:38:17
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.331894
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null
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null
null
null
null
11.533336
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null
CO_2434214582903729087797665
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_941" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1002327035940042596909881
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2025-04-17T17:45:49
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.467963
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null
null
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null
null
null
11.387865
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null
CO_6177795050701062157159202
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_1961" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4916989720205573543065141
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2025-04-16T15:45:59
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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InP
AB
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[ "s_vv/vv_0_C3v_tdA_sc3k2cl_d0lda17" ]
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data/MD/5165/MD_7964639482890510039065165.json
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2025-04-16T18:40:27
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T21:44:51
DS_03ph25s4yepy_0
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2025-04-16T16:57:14
DS_03ph25s4yepy_0
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2025-04-16T16:33:14
DS_03ph25s4yepy_0
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In33P31
In33P31
A33B31
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PO_1002710820606364121629391
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2025-04-16T17:47:40
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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8
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null
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PO_1003172140456551285988145
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2025-04-16T16:31:50
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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8
2
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[ 1, 1, 1 ]
[ "EOS/InP_eos_2511" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1003171456067056660880566
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2025-04-16T21:30:02
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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8
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PO_4931501023176681275459860
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2025-04-17T17:45:49
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In31P31
InP
AB
[ "In", "P" ]
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PO_1004404182273230025886906
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2025-04-16T18:44:19
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T21:12:08
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P33
In32P33
A33B32
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2025-04-17T17:45:49
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In31P33
In31P33
A33B31
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2025-04-16T21:29:37
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P31
In32P31
A32B31
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2025-04-16T16:07:30
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P33
In32P33
A33B32
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PO_1003715697999176302951146
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2025-04-16T21:12:08
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-304.350282
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In33P31
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A33B31
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PO_1003913969923366564303760
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2025-04-16T21:21:56
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In31P33
In31P33
A33B31
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[ "s_aP/aP_0_C3vfar_tdC_sc3k2cl_d0lda16" ]
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null
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PO_4932109568593017525543713
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2025-04-16T18:09:14
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-38.686699
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[ true, true, true ]
In4P4
InP
AB
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8
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PO_4944624231768038343963089
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2025-04-16T16:31:52
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.444032
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[ true, true, true ]
In4P4
InP
AB
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8
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null
data/MD/5165/MD_7964639482890510039065165.json
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PO_4944588860050549463660290
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2025-04-16T20:58:52
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-1,039.95188
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In109P108
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[ "iIn/iIn_0_110iC2v_tdC_sc3k2cl_d0lda4" ]
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data/MD/5165/MD_7964639482890510039065165.json
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{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_4942287485069721416991111
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2025-04-16T15:44:21
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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[ true, true, true ]
In32P33
In32P33
A33B32
[ "In", "P" ]
[ 0.49230769230769234, 0.5076923076923077 ]
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65
2
3
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[ "s_iP/iP_0_TipTd_tiA_sc3k2cl_d0lda52" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1006556289498214808078796
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2025-04-17T18:16:17
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-302.067397
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[ true, true, true ]
In31P32
In31P32
A32B31
[ "In", "P" ]
[ 0.49206349206349204, 0.5079365079365079 ]
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63
2
3
[ 1, 1, 1 ]
[ "s_vIn/vIn_0_Td_tdC_sc3k2cl_d0lda17" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4972955276846504802113681
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2025-04-16T18:26:59
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.691938
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null
null
null
null
null
null
10.989373
10.989373
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CO_7958603039827090263108555
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_2891" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4971619879006400191010395
4971619879006400191010395428175072728600094605237042604676663935694853811758751466345090357964481064584477536861044525150187009986986027157344690136272405
2025-04-16T17:44:41
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In31P32
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A32B31
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data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T18:30:26
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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[ true, true, true ]
In108P109
In108P109
A109B108
[ "In", "P" ]
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217
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[ "iP/iP_0_TipC3vm_tiC_sc3k2cl_d0lda2" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_1007548090220501171293749
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2025-04-16T17:31:20
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-295.843005
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[ true, true, true ]
In31P31
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
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62
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[ "s_vv/vv_0_C3vout_tdA_sc3k2cl_d0lda11" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_1008003631004669461378603
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2025-04-16T21:29:37
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-310.030916
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[ true, true, true ]
In31P33
In31P33
A33B31
[ "In", "P" ]
[ 0.484375, 0.515625 ]
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64
2
3
[ 1, 1, 1 ]
[ "s_aP/aP_0_C3vfar_tdC_sc3k2cl_d0lda1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1008101771637440017846580
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2025-04-16T20:56:38
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.676966
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_1851" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1006682456659463120423530
10066824566594631204235300083013948087588615160684647998371964687998437987989850976642920405472529418465077413053082297852084721203997638399960662438028081
2025-04-16T21:51:00
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.799442
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null
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null
null
10.84429
10.84429
null
CO_8031597942723614850587525
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_1721" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1008694818704747970884917
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2025-04-16T19:06:05
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-311.706665
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null
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null
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null
0.056567
0.020238
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[ true, true, true ]
In32P33
In32P33
A33B32
[ "In", "P" ]
[ 0.49230769230769234, 0.5076923076923077 ]
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65
2
3
[ 1, 1, 1 ]
[ "s_iP/iP_0_TipTd_tiA_sc3k2cl_d0lda16" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1008876383051782213611400
10088763830517822136114005688030542601908698836087919272009733438636251615588961392772945423656162032741606218647169246061724188704223339828942196636562811
2025-04-16T18:44:20
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.792443
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In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_1631" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4981778636269686874115507
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2025-04-16T18:52:09
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-304.348349
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In33P31
In33P31
A33B31
[ "In", "P" ]
[ 0.515625, 0.484375 ]
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64
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3
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[ "s_aIn/aIn_0_D2dpr_tdA_sc3k2cl_d0lda9" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4985213420859974936120134
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2025-04-16T17:52:40
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-37.894643
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Strain/InP_strain_541" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4988444731274934533203212
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2025-04-16T18:54:19
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-1,047.200815
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A33B32
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2025-04-16T17:33:31
DS_03ph25s4yepy_0
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In32P33
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A33B32
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2025-04-16T18:54:39
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In31P31
InP
AB
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2025-04-16T17:58:31
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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8
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2025-04-16T20:04:52
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In33P32
In33P32
A33B32
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[ 0.5076923076923077, 0.49230769230769234 ]
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[ "s_iIn/iIn_0_BpCs_tdA_sc3k2cl_d0lda20", "s_iIn/iIn_0_110pCs_tdA_sc3k2cl_d0lda20" ]
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PO_4440192972083644662907423
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2025-04-16T21:38:17
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P33
In32P33
A33B32
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data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_4436635569455260809534502
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2025-04-16T21:28:46
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T18:57:59
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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PO_1011008667914395373285740
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2025-04-16T18:33:38
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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In4P4
InP
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2025-04-16T20:04:30
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P33
A33B32
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2025-04-16T20:29:58
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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A33B32
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2025-04-16T20:51:28
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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In4P4
InP
AB
[ "In", "P" ]
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[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
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null
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null
null
null
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PO_4465983495653464296562432
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2025-04-16T18:10:37
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P33
In32P33
A33B32
[ "In", "P" ]
[ 0.49230769230769234, 0.5076923076923077 ]
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65
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3
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null
null
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PO_4457930166767257335999780
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2025-04-16T16:30:40
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.55913
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In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_2421" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4458529728473091630757256
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2025-04-17T18:48:22
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.596979
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In4P4
InP
AB
[ "In", "P" ]
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8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_2831" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4457368270175234764596311
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2025-04-16T21:44:51
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-19.339462
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In2P2
InP
AB
[ "In", "P" ]
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[ 49, 49, 15, 15 ]
4
2
3
[ 1, 1, 1 ]
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null
data/MD/5202/MD_1086845055867124744315202.json
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null
null
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PO_4464138550796696954013025
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2025-04-16T19:57:19
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_421" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4445159668831801553898324
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2025-04-16T17:17:21
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-34.274646
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
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null
data/MD/5202/MD_1086845055867124744315202.json
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null
null
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PO_4450693166817190398772175
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2025-04-16T15:18:43
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-1,039.988357
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In109P107
In109P107
A109B107
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PO_4447336627382887049496069
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2025-04-16T21:22:14
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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8
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2025-04-16T18:46:02
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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2025-04-16T15:44:28
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In33P32
In33P32
A33B32
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data/MD/5165/MD_7964639482890510039065165.json
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null
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PO_1014277923190656828752011
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2025-04-16T19:49:49
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P33
In32P33
A33B32
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null
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PO_1050587582333532057807580
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2025-04-16T15:09:28
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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2025-04-16T21:57:13
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In32P33
In32P33
A33B32
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PO_4474684438158072958635040
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2025-04-16T15:40:19
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In108P109
In108P109
A109B108
[ "In", "P" ]
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217
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null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4480021031153178719018535
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2025-04-16T21:13:40
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-17.928401
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
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[ "Shear/InP_shear_1251" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4480295080377782130666123
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2025-04-16T21:12:08
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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[ true, true, true ]
In32P33
In32P33
A33B32
[ "In", "P" ]
[ 0.49230769230769234, 0.5076923076923077 ]
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65
2
3
[ 1, 1, 1 ]
[ "s_iP/iP_0_TipC2v_tiC_sc3k2cl_d0lda5" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4485768460052671642795708
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2025-04-16T21:09:01
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.782378
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[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_1691" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4487000547027581456103730
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2025-04-16T15:44:29
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-312.39638
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[ true, true, true ]
In32P33
In32P33
A33B32
[ "In", "P" ]
[ 0.49230769230769234, 0.5076923076923077 ]
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65
2
3
[ 1, 1, 1 ]
[ "s_iP/iP_0_TiiC3vm_tiC_sc3k2cl_d0lda7" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4500827180655100582745309
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2025-04-16T16:23:19
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-17.21534
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[ true, true, true ]
In2P2
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 15, 15 ]
4
2
3
[ 1, 1, 1 ]
[ "EOS/InP_WZ_36GPA1" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1050148377316533863384725
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2025-04-16T16:06:55
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T21:28:46
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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In4P4
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2025-04-16T17:32:57
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T15:45:10
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T21:04:12
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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In4P4
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2025-04-16T21:21:56
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1052275718200131758920599
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2025-04-16T18:03:02
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-1,039.947071
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In109P107
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2025-04-16T16:48:35
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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In33P32
In33P32
A33B32
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1053634478127814866681605
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2025-04-16T20:38:41
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T16:25:16
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T18:01:58
DS_03ph25s4yepy_0
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DFT-LDA
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In108P107
A108B107
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data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4554021785790838912850146
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2025-04-16T19:57:30
DS_03ph25s4yepy_0
1
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In4P4
InP
AB
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8
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data/MD/5202/MD_1086845055867124744315202.json
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null
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PO_4569492262332759986212679
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2025-04-16T21:23:51
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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[ true, true, true ]
In4P4
InP
AB
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8
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null
data/MD/5165/MD_7964639482890510039065165.json
null
null
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PO_4545603222400444314598214
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2025-04-16T18:28:20
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T16:50:24
DS_03ph25s4yepy_0
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VASP
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2025-04-16T16:03:20
DS_03ph25s4yepy_0
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VASP
DFT-LDA
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In108P109
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2025-04-16T18:08:39
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In33P32
In33P32
A33B32
[ "In", "P" ]
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data/MD/5165/MD_7964639482890510039065165.json
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null
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PO_4548012373783988276630824
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2025-04-16T21:21:56
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T17:17:43
DS_03ph25s4yepy_0
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In33P32
In33P32
A33B32
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PO_1016896820648554435963352
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2025-04-16T21:51:46
DS_03ph25s4yepy_0
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In33P32
In33P32
A33B32
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PO_1055101171195750310425215
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2025-04-16T21:51:46
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
InP
AB
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8
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PO_4580127248742867958287123
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2025-04-16T17:55:11
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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In4P4
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2025-04-16T16:08:10
DS_03ph25s4yepy_0
1
VASP
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2025-04-16T20:44:11
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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2025-04-16T21:51:00
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
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[ true, true, true ]
In33P32
In33P32
A33B32
[ "In", "P" ]
[ 0.5076923076923077, 0.49230769230769234 ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
65
2
3
[ 1, 1, 1 ]
[ "s_iIn/iIn_0_001pC2v_tdA_sc3k2cl_d0lda16" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_4576006670550070223083866
4576006670550070223083866197196086656162970355187472826878667725765549337303093511922954983848985847554804318847638968586495691388052291339668238650481883
2025-04-16T18:09:42
DS_03ph25s4yepy_0
1
VASP
DFT-LDA
-18.681395
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[ [ 0.3554207024414471, 0.00030957885264380964, 0.03305045730448846 ], [ 0.00030957885264380964, -0.03204396402586678, -0.0036768293354939464 ], [ 0.03305045730448846, -0.0036768293354939464, 0.2992329458412729 ] ]
null
null
null
null
null
null
11.015406
11.015406
null
CO_9766659486295973671968346
9766659486295973671968346440554979621512620319282194513791663385457261639687850781526580695421119487636435475616766865142345428645695199765402679143905309
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[ [ 5.85, 5.8511, 0.253541468 ], [ 0, 5.85, 0.433072516 ], [ 0, 0, 5.85 ] ]
[ [ 0, 0, 0 ], [ 2.925, 2.92555, 3.05177 ], [ 0, 2.925, 3.14154 ], [ 2.925, 5.85055, 0.34331 ], [ 1.4625, 2.92528, 4.55915 ], [ 4.3875, 5.85082, 1.76092 ], [ 1.4625, 5.85027, 1.85069 ], [ 4.3875, 8.77582, 4.90246 ] ]
[ true, true, true ]
In4P4
InP
AB
[ "In", "P" ]
[ 0.5, 0.5 ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
3
[ 1, 1, 1 ]
[ "Shear/InP_shear_3391" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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